1-ethyl-3-[4-[9-ethyl-6-[(3S)-3-methylmorpholin-4-yl]purin-2-yl]phenyl]urea

C21H27N7O2 — CID 67094257

IUPAC1-ethyl-3-[4-[9-ethyl-6-[(3S)-3-methylmorpholin-4-yl]purin-2-yl]phenyl]urea
SMILESCCNC(=O)Nc1ccc(-c2nc(N3CCOC[C@@H]3C)c3ncn(CC)c3n2)cc1
InChIInChI=1S/C21H27N7O2/c1-4-22-21(29)24-16-8-6-15(7-9-16)18-25-19-17(23-13-27(19)5-2)20(26-18)28-10-11-30-12-14(28)3/h6-9,13-14H,4-5,10-12H2,1-3H3,(H2,22,24,29)/t14-/m0/s1
InChIKeyRQSSERSPQAOXGS-AWEZNQCLSA-N
MW409.49 g/mol
LogP2.88
Rot. Bonds5

About 1-ethyl-3-[4-[9-ethyl-6-[(3S)-3-methylmorpholin-4-yl]purin-2-yl]phenyl]urea

1-ethyl-3-[4-[9-ethyl-6-[(3S)-3-methylmorpholin-4-yl]purin-2-yl]phenyl]urea (PubChem CID 67094257) has the molecular formula C21H27N7O2 and a molecular weight of 409.49 g/mol. Its IUPAC name is 1-ethyl-3-[4-[9-ethyl-6-[(3S)-3-methylmorpholin-4-yl]purin-2-yl]phenyl]urea.

Molecular Properties

Compound Name1-ethyl-3-[4-[9-ethyl-6-[(3S)-3-methylmorpholin-4-yl]purin-2-yl]phenyl]urea
PubChem CID67094257
Molecular FormulaC21H27N7O2
Molecular Weight409.49 g/mol
Exact Mass409.22
IUPAC Name1-ethyl-3-[4-[9-ethyl-6-[(3S)-3-methylmorpholin-4-yl]purin-2-yl]phenyl]urea
SMILESCCNC(=O)Nc1ccc(-c2nc(N3CCOC[C@@H]3C)c3ncn(CC)c3n2)cc1
InChIInChI=1S/C21H27N7O2/c1-4-22-21(29)24-16-8-6-15(7-9-16)18-25-19-17(23-13-27(19)5-2)20(26-18)28-10-11-30-12-14(28)3/h6-9,13-14H,4-5,10-12H2,1-3H3,(H2,22,24,29)/t14-/m0/s1
InChIKeyRQSSERSPQAOXGS-AWEZNQCLSA-N
XLogP2.88
TPSA97.20 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500409.49
LogP ≤ 52.88
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 1-ethyl-3-[4-[9-ethyl-6-[(3S)-3-methylmorpholin-4-yl]purin-2-yl]phenyl]urea?
The IUPAC name of 1-ethyl-3-[4-[9-ethyl-6-[(3S)-3-methylmorpholin-4-yl]purin-2-yl]phenyl]urea (CID 67094257) is 1-ethyl-3-[4-[9-ethyl-6-[(3S)-3-methylmorpholin-4-yl]purin-2-yl]phenyl]urea.
What is the SMILES notation for 1-ethyl-3-[4-[9-ethyl-6-[(3S)-3-methylmorpholin-4-yl]purin-2-yl]phenyl]urea?
The canonical SMILES for 1-ethyl-3-[4-[9-ethyl-6-[(3S)-3-methylmorpholin-4-yl]purin-2-yl]phenyl]urea is CCNC(=O)Nc1ccc(-c2nc(N3CCOC[C@@H]3C)c3ncn(CC)c3n2)cc1.
What is the InChIKey of 1-ethyl-3-[4-[9-ethyl-6-[(3S)-3-methylmorpholin-4-yl]purin-2-yl]phenyl]urea?
The InChIKey is RQSSERSPQAOXGS-AWEZNQCLSA-N. The full InChI is InChI=1S/C21H27N7O2/c1-4-22-21(29)24-16-8-6-15(7-9-16)18-25-19-17(23-13-27(19)5-2)20(26-18)28-10-11-30-12-14(28)3/h6-9,13-14H,4-5,10-12H2,1-3H3,(H2,22,24,29)/t14-/m0/s1.
What are the key properties of 1-ethyl-3-[4-[9-ethyl-6-[(3S)-3-methylmorpholin-4-yl]purin-2-yl]phenyl]urea?
1-ethyl-3-[4-[9-ethyl-6-[(3S)-3-methylmorpholin-4-yl]purin-2-yl]phenyl]urea has a molecular weight of 409.49 g/mol, XLogP of 2.88, 5 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1-ethyl-3-[4-[9-ethyl-6-[(3S)-3-methylmorpholin-4-yl]purin-2-yl]phenyl]urea is sourced from PubChem (CID 67094257), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).